Details of the Drug

General Information of Drug (ID: DMP9V7U)

Drug Name
RQ-00000008
Synonyms CJ-042794; Prostaglandin EP4 antagonists (chronic inflammatory pain), Pfizer; Prostaglandin EP4 antagonists (chronic inflammatory pain), RaQualia
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 413.8
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H17ClFNO4
IUPAC Name
4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
Canonical SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)Cl)OC3=CC=C(C=C3)F
InChI
InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
InChIKey
MWBNCZHVEXULBD-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
11524454
ChEBI ID
CHEMBL591666
CAS Number
847728-01-2
TTD ID
D0H5TU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP4 (PTGER4) TT79WV3 PE2R4_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Inflammation
ICD Disease Classification 1A00-CA43.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin E2 receptor EP4 (PTGER4) DTT PTGER4 5.27E-01 -0.05 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5857).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 343).